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6968-18-9 | 1-Pentanol,4,4-dinitro-
CAS No: 6968-18-9 Catalog No: AG005J6C MDL No:
Product Description
Catalog Number:
AG005J6C
Chemical Name:
1-Pentanol,4,4-dinitro-
CAS Number:
6968-18-9
Molecular Formula:
C5H10N2O5
Molecular Weight:
178.1433
IUPAC Name:
4,4-dinitropentan-1-ol
InChI:
InChI=1S/C5H10N2O5/c1-5(6(9)10,7(11)12)3-2-4-8/h8H,2-4H2,1H3
InChI Key:
METLXGOPKJBXJA-UHFFFAOYSA-N
SMILES:
OCCCC([N+](=O)[O-])([N+](=O)[O-])C
NSC Number:
20663
Properties
Complexity:
167
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
178.059g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
178.144g/mol
Monoisotopic Mass:
178.059g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
112A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.3
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